物理化学学报 >> 1998, Vol. 14 >> Issue (07): 601 -608 .doi: 10.3866/PKU.WHXB19980706

研究论文 上一篇    下一篇

C2D2和C2H2分子键-键耦合研究

杨生福, 朱清时   

  1. 中国科学技术大学选键化学实验室和合肥高等研究院,合肥 230026
  • 收稿日期:1997-10-09 修回日期:1998-01-15 发布日期:1998-07-15
  • 通讯作者: 朱清时

The Inter-bond Coupling of C2D2 and C2H2 Molecules

Yang Sheng-Su, Zhu Qing-Shi   

  1. Open Laboratory of Bond-Selective Chemistry and the Institute for Advanced Studies,University of Science and Technology of China,Hefei 230026
  • Received:1997-10-09 Revised:1998-01-15 Published:1998-07-15
  • Contact: Zhu Qing-Shi

摘要:

采用Morse振子描述C_2D_2分子中C-D键的伸缩振动,用谐振子描述C-C键伸缩振动,更新构造了C2D2分子的振动哈密顿;自行设计了非线性最小二乘拟合程序,并用它对C2D2分子的伸缩振动能级进行拟合,得到了基本的势能参数.理论计算与实验结果符合得很好,拟合的标准差为1.14cm-1;利用这些参数进一步计算了C2H2和C2D2的振动能级.

关键词: 局域模模型, 间正模模型, 键键耦合

Abstract:

The local mode model was used to describe the stretching vibration of C-D bonds ofC2D2, while C-C bonds was described in terms of the normal mode model. Hamiltonian was set up and used in non-linear least-squares program to derive the potential parameters. The calculation agree well with observation with a standard deviation of 1.14cm-1.The derived parameters were then used to predict those unexplored stretching vibrational states of C2D2and C2H2。

Key words: Local mode model, Normal mode model, Inter-bond coupling